Shearing-Like Distortion in Binuclear End-to-End CuII Azido Compounds: An Ab Initio Study of the Magnetic Interactions

✍ Scribed by Maria Angels Carvajal; Christophe Aronica; Dominique Luneau; Vincent Robert

• Book ID: 102170842
• Publisher: John Wiley and Sons
• Year: 2007
• Tongue: English
• Weight: 136 KB
• Volume: 2007
• Category: Article
• ISSN: 1434-1948
• DOI: 10.1002/ejic.200700456

✦ Synopsis

Abstract

The direct control of magnetic interactions in Cu^II^ azido‐bridged binuclear complexes is investigated by means of explicitly correlated ab initio calculations. It is shown that in the end‐to‐end series, the shearing‐like asymmetry parameter δ = d~long~(Cu–N) – d~short~(Cu–N) should be considered as an important parameter in the control of the coupling constant. A practical route that could be used to enhance the ferromagnetism of the compound is suggested in light of our calculations.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007)